1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene

C15H10N2S2 — CID 18504385

IUPAC1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
SMILESS=C=Nc1ccccc1Cc1ccccc1N=C=S
InChIInChI=1S/C15H10N2S2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19/h1-8H,9H2
InChIKeySUFVPUWLNNPKTK-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.75
Rot. Bonds4

About 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene

1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene (PubChem CID 18504385) has the molecular formula C15H10N2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
PubChem CID18504385
Molecular FormulaC15H10N2S2
Molecular Weight282.39 g/mol
Exact Mass282.03
IUPAC Name1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
SMILESS=C=Nc1ccccc1Cc1ccccc1N=C=S
InChIInChI=1S/C15H10N2S2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19/h1-8H,9H2
InChIKeySUFVPUWLNNPKTK-UHFFFAOYSA-N
XLogP4.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-((18F)fluoromethyl)-2-isothiocyanatobenzene
CID 15332122
1,2-diethyl-3-isothiocyanatobenzene
CID 122700830
1,2-diisothiocyanato-3-propylbenzene
CID 154138240
1-isothiocyanato-2,3-bis(2-methylpropyl)benzene
CID 122700738
tert-butyl N-[(2-isothiocyanatophenyl)methyl]carbamate
CID 54417543
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
1-isothiocyanato-2-prop-1-en-2-ylbenzene
CID 139616669
1-isothiocyanato-2-phenylsulfanylbenzene
CID 22041265
2-isothiocyanato-N-prop-2-enylaniline
CID 174286741
1-ethyl-2-isocyanatobenzene
CID 583486
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
1-fluoro-4-(2-isothiocyanatophenyl)benzene
CID 139946317

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene?
The IUPAC name of 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene (CID 18504385) is 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene.
What is the SMILES notation for 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene?
The canonical SMILES for 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene is S=C=Nc1ccccc1Cc1ccccc1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene?
The InChIKey is SUFVPUWLNNPKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19/h1-8H,9H2.
What are the key properties of 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene?
1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene has a molecular weight of 282.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene is sourced from PubChem (CID 18504385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).